tert-butyl (3R)-3-(3-amino-4-fluorophenyl)butanoate

C14H20FNO2 — CID 58288302

IUPACtert-butyl (3R)-3-(3-amino-4-fluorophenyl)butanoate
SMILESC[C@H](CC(=O)OC(C)(C)C)c1ccc(F)c(N)c1
InChIInChI=1S/C14H20FNO2/c1-9(7-13(17)18-14(2,3)4)10-5-6-11(15)12(16)8-10/h5-6,8-9H,7,16H2,1-4H3/t9-/m1/s1
InChIKeyAYLZDIWKZFHKAV-SECBINFHSA-N
MW253.32 g/mol
LogP3.24
Rot. Bonds3

About tert-butyl (3R)-3-(3-amino-4-fluorophenyl)butanoate

tert-butyl (3R)-3-(3-amino-4-fluorophenyl)butanoate (PubChem CID 58288302) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is tert-butyl (3R)-3-(3-amino-4-fluorophenyl)butanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(3-amino-4-fluorophenyl)butanoate
PubChem CID58288302
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Nametert-butyl (3R)-3-(3-amino-4-fluorophenyl)butanoate
SMILESC[C@H](CC(=O)OC(C)(C)C)c1ccc(F)c(N)c1
InChIInChI=1S/C14H20FNO2/c1-9(7-13(17)18-14(2,3)4)10-5-6-11(15)12(16)8-10/h5-6,8-9H,7,16H2,1-4H3/t9-/m1/s1
InChIKeyAYLZDIWKZFHKAV-SECBINFHSA-N
XLogP3.24
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(4-fluoro-3-nitrosophenyl)butanoate
CID 158354127
tert-butyl 3-(6-amino-3-pyridinyl)butanoate
CID 167726069
tert-butyl 2-[[2-(3-amino-4-fluorophenyl)acetyl]amino]acetate
CID 67083616
tert-butyl N-[1-(3-amino-4-fluorophenyl)propan-2-yl]carbamate
CID 84712221
tert-butyl 3-[4-[[2-(4-amino-3-methoxyphenyl)acetyl]amino]phenyl]butanoate
CID 22994176
(1S)-1-(3-amino-4-fluorophenyl)ethanol
CID 70331602
tert-butyl (3S)-3-amino-3-(2,6-difluorophenyl)propanoate
CID 155971124
1-O-[(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] 4-O-tert-butyl (2R)-2-methylbutanedioate
CID 160875885
5-(1-amino-2-methylpropyl)-2-fluoroaniline
CID 55283419
tert-butyl N-[1-(3,4-difluorophenyl)ethyl]-N-methylcarbamate
CID 63788322
tert-butyl 3-[[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]butanoate
CID 110013383
tert-butyl 6-(4-ethoxy-4-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 131724037

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(3-amino-4-fluorophenyl)butanoate?
The IUPAC name of tert-butyl (3R)-3-(3-amino-4-fluorophenyl)butanoate (CID 58288302) is tert-butyl (3R)-3-(3-amino-4-fluorophenyl)butanoate.
What is the SMILES notation for tert-butyl (3R)-3-(3-amino-4-fluorophenyl)butanoate?
The canonical SMILES for tert-butyl (3R)-3-(3-amino-4-fluorophenyl)butanoate is C[C@H](CC(=O)OC(C)(C)C)c1ccc(F)c(N)c1.
What is the InChIKey of tert-butyl (3R)-3-(3-amino-4-fluorophenyl)butanoate?
The InChIKey is AYLZDIWKZFHKAV-SECBINFHSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-9(7-13(17)18-14(2,3)4)10-5-6-11(15)12(16)8-10/h5-6,8-9H,7,16H2,1-4H3/t9-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(3-amino-4-fluorophenyl)butanoate?
tert-butyl (3R)-3-(3-amino-4-fluorophenyl)butanoate has a molecular weight of 253.32 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(3-amino-4-fluorophenyl)butanoate is sourced from PubChem (CID 58288302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).